1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenoxybutan-1-one

• ChemBase编号: 427883
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C(Oc2ccccc2)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-5-17(25-15-9-7-6-8-10-15)18(24)23-12-14-11-21-19(20(2,3)4)22-16(14)13-23/h6-11,17H,5,12-13H2,1-4H3
• InChIKey: OBGRVKXVCMFVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenoxybutan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenoxybutan-1-one
• 别名: 2-tert-butyl-6-(2-phenoxybutanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.777891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9978328
• LogD (pH = 7.4): 3.9978683
• Log P: 3.9978688
• 摩尔折射率: 96.8754 cm^3
• 极化性: 37.619095 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5